Andrew White (@whitead)
github

whitead

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Top repositories

1

paper-qa

LLM Chain for answering questions from documents with citations
Python
3,814
star
2

dmol-book

Deep learning for molecules and materials book
Jupyter Notebook
508
star
3

molbloom

Molecular bloom filter tool
Python
89
star
4

molcloud

Make a bunch of molecules
Python
84
star
5

numerical_stats

Introduction to Numerical Methods and Statistics with Jupyter Notebooks & Python
Jupyter Notebook
63
star
6

skunk

Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.
Python
44
star
7

nlcc

Natural language computational chemistry command line interface.
Python
43
star
8

symd

N-Dimensional MD engine with symmetry group constraints
Jupyter Notebook
39
star
9

robust-mrkl

A langchain agent that retries
Python
31
star
10

synspace

Synthesis generative model
Python
29
star
11

emoji-chem

🥳emojis in chemistry⚗️🥳
Jupyter Notebook
20
star
12

marvis

VMD Audio/Text control with natural language
Python
19
star
13

emoji-math

A complete waste of time
Python
14
star
14

ternviz

Python
12
star
15

chemhover

In progress
Jupyter Notebook
10
star
16

shout

Async whisper
Python
9
star
17

ForcePy

Coarse-graining library that implements Force-matching
Python
9
star
18

graphnmr

Python
8
star
19

protein-emoji

Files and utilities for protein-emoji
8
star
20

molecule-dream

Molecules
Jupyter Notebook
7
star
21

svelte-chem-algebra

JavaScript
5
star
22

simple-chem-benchmarks

Python
4
star
23

plumed-experiments

A fork of plumed which has experiment directed metadynamics and experiment directed simulation implementations.
C
3
star
24

electronic-dance-music

Experiment directed metadynamics plugin in for lammps or other engines
C++
3
star
25

vdict

Python
2
star
26

pyodide-worker

A demo of how to use pyodide in a web worker
JavaScript
2
star
27

sqlshare-r

SQLShare API for R
R
2
star
28

chem-matcher

Rust
2
star
29

autosmith

Make tools quickly
Python
2
star
30

JSMD

A molecular dynamics written in javascript
JavaScript
2
star
31

peplib

Peptide library methods
R
1
star
32

psurf

Protein surface scripts and code
R
1
star
33

clipmol

Jupyter Notebook
1
star
34

svlete-qa-bench

JavaScript
1
star
35

0x23

0xe4cc
Vue
1
star